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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H4Cl2 (1,4-dichlorobenzene)
1AG D2H
1910171554
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=OCJBOOLMMGQPQU-UHFFFAOYSA-N
B1B95/cc-pVDZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3803 |
|
1.3803 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3803 |
|
-1.3803 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2089 |
0.6946 |
|
0.6946 |
1.2089 |
0.0000 |
| C4 |
0.0000 |
-1.2089 |
0.6946 |
|
0.6946 |
-1.2089 |
0.0000 |
| C5 |
0.0000 |
-1.2089 |
-0.6946 |
|
-0.6946 |
-1.2089 |
0.0000 |
| C6 |
0.0000 |
1.2089 |
-0.6946 |
|
-0.6946 |
1.2089 |
0.0000 |
| Cl7 |
0.0000 |
0.0000 |
3.1176 |
|
3.1176 |
0.0000 |
0.0000 |
| Cl8 |
0.0000 |
0.0000 |
-3.1176 |
|
-3.1176 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1467 |
1.2457 |
|
1.2457 |
2.1467 |
0.0000 |
| H10 |
0.0000 |
-2.1467 |
1.2457 |
|
1.2457 |
-2.1467 |
0.0000 |
| H11 |
0.0000 |
-2.1467 |
-1.2457 |
|
-1.2457 |
-2.1467 |
0.0000 |
| H12 |
0.0000 |
2.1467 |
-1.2457 |
|
-1.2457 |
2.1467 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.7606 |
1.3898 |
1.3898 |
2.4014 |
2.4014 |
1.7373 |
4.4979 |
2.1509 |
2.1509 |
3.3917 |
3.3917 |
| C2 |
2.7606 |
| 2.4014 |
2.4014 |
1.3898 |
1.3898 |
4.4979 |
1.7373 |
3.3917 |
3.3917 |
2.1509 |
2.1509 |
| C3 |
1.3898 |
2.4014 |
| 2.4178 |
2.7885 |
1.3892 |
2.7078 |
3.9993 |
1.0877 |
3.4005 |
3.8761 |
2.1550 |
| C4 |
1.3898 |
2.4014 |
2.4178 |
|
1.3892 |
2.7885 |
2.7078 |
3.9993 |
3.4005 |
1.0877 |
2.1550 |
3.8761 |
| C5 |
2.4014 |
1.3898 |
2.7885 |
1.3892 |
| 2.4178 |
3.9993 |
2.7078 |
3.8761 |
2.1550 |
1.0877 |
3.4005 |
| C6 |
2.4014 |
1.3898 |
1.3892 |
2.7885 |
2.4178 |
| 3.9993 |
2.7078 |
2.1550 |
3.8761 |
3.4005 |
1.0877 |
| Cl7 |
1.7373 |
4.4979 |
2.7078 |
2.7078 |
3.9993 |
3.9993 |
| 6.2351 |
2.8482 |
2.8482 |
4.8627 |
4.8627 |
| Cl8 |
4.4979 |
1.7373 |
3.9993 |
3.9993 |
2.7078 |
2.7078 |
6.2351 |
| 4.8627 |
4.8627 |
2.8482 |
2.8482 |
| H9 |
2.1509 |
3.3917 |
1.0877 |
3.4005 |
3.8761 |
2.1550 |
2.8482 |
4.8627 |
| 4.2934 |
4.9638 |
2.4913 |
| H10 |
2.1509 |
3.3917 |
3.4005 |
1.0877 |
2.1550 |
3.8761 |
2.8482 |
4.8627 |
4.2934 |
| 2.4913 |
4.9638 |
| H11 |
3.3917 |
2.1509 |
3.8761 |
2.1550 |
1.0877 |
3.4005 |
4.8627 |
2.8482 |
4.9638 |
2.4913 |
| 4.2934 |
| H12 |
3.3917 |
2.1509 |
2.1550 |
3.8761 |
3.4005 |
1.0877 |
4.8627 |
2.8482 |
2.4913 |
4.9638 |
4.2934 |
|
Maximum atom distance is 6.2351Å
between atoms Cl7 and Cl8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
119.562 |
|
C1 |
C4 |
C5 |
119.562 |
|
C2 |
C5 |
C4 |
119.562 |
|
C2 |
C6 |
C3 |
119.562 |
|
C3 |
C1 |
C4 |
120.875 |
|
C3 |
C1 |
Cl7 |
119.562 |
|
C4 |
C1 |
Cl7 |
119.562 |
|
C5 |
C2 |
C6 |
120.875 |
|
C5 |
C2 |
Cl8 |
119.562 |
|
C6 |
C2 |
Cl8 |
119.562 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
119.999 |
|
C1 |
C4 |
H10 |
119.999 |
|
C2 |
C5 |
H11 |
119.999 |
|
C2 |
C6 |
H12 |
119.999 |
|
C3 |
C6 |
H12 |
120.439 |
|
C4 |
C5 |
H11 |
120.439 |
|
C5 |
C4 |
H10 |
120.439 |
|
C6 |
C3 |
H9 |
120.439 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.